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Issue 8, 2012
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Structure determination of neutral MgO clusters—hexagonal nanotubes and cages

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Abstract

Structural information for neutral magnesium oxide clusters has been obtained by a comparison of their experimental vibrational spectra with predictions from theory. (MgO)n clusters with n = 3–16 have been studied in the gas phase with a tunable IR-UV two-color ionization scheme and size-selective infrared spectra have been measured. These IR spectra are compared to the calculated spectra of the global minimum structures predicted by a hybrid ab initio genetic algorithm. The comparison shows clear evidence that clusters of the composition (MgO)3k (k = 1–5) form hexagonal tubes, which confirm previous theoretical predictions. For the intermediate sizes (n ≠ 3k) cage-like structures containing hexagonal (MgO)3 rings are identified. Except for the cubic (MgO)4 no evidence for bulk like structures is found.

Graphical abstract: Structure determination of neutral MgO clusters—hexagonal nanotubes and cages

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Supplementary files

Article information


Submitted
31 Oct 2011
Accepted
21 Dec 2011
First published
21 Dec 2011

Phys. Chem. Chem. Phys., 2012,14, 2849-2856
Article type
Paper

Structure determination of neutral MgO clusters—hexagonal nanotubes and cages

M. Haertelt, A. Fielicke, G. Meijer, K. Kwapien, M. Sierka and J. Sauer, Phys. Chem. Chem. Phys., 2012, 14, 2849
DOI: 10.1039/C2CP23432G

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